[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

C19H15BrF2N2O4 — CID 23996294

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H15BrF2N2O4/c20-12-1-6-16(15(22)8-12)23-17(25)10-28-19(27)11-7-18(26)24(9-11)14-4-2-13(21)3-5-14/h1-6,8,11H,7,9-10H2,(H,23,25)
InChIKeyWFHYPNGHRJWIBC-UHFFFAOYSA-N
MW453.24 g/mol
LogP3.26
Rot. Bonds5

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 23996294) has the molecular formula C19H15BrF2N2O4 and a molecular weight of 453.24 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID23996294
Molecular FormulaC19H15BrF2N2O4
Molecular Weight453.24 g/mol
Exact Mass452.02
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)C1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H15BrF2N2O4/c20-12-1-6-16(15(22)8-12)23-17(25)10-28-19(27)11-7-18(26)24(9-11)14-4-2-13(21)3-5-14/h1-6,8,11H,7,9-10H2,(H,23,25)
InChIKeyWFHYPNGHRJWIBC-UHFFFAOYSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.24
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 23908879
[2-(2,5-difluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4857838
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9166789
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579337
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124581944
[2-(naphthalen-1-ylamino)-2-oxoethyl] (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410995
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579076
[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 11837717
[2-(4-fluoroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3879939
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124548795
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7501170
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 35989460

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 23996294) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)C1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WFHYPNGHRJWIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2N2O4/c20-12-1-6-16(15(22)8-12)23-17(25)10-28-19(27)11-7-18(26)24(9-11)14-4-2-13(21)3-5-14/h1-6,8,11H,7,9-10H2,(H,23,25).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 453.24 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 23996294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).